Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 65896
- Core Entity Id
- 128545
- Source Entity Count
- 1
- Preferred Name
- 0W5ETF9M2K
- Name En
- Pubchem Id
- 6114
- Smiles Canonical
- CC(C[N+](C)(C)C)OC(=O)C.[Cl-]
- Molecular Formula
- C16H36Cl2N2O4
- Molecular Weight
- 390.2100
- Inchikey
- JHPHVAVFUYTVCL-UHFFFAOYSA-M
- Inchi
- InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -2.3518
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
0W5ETF9M2K
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
0W5ETF9M2K
Itcmdb Generated
ITX-INGREDIENT-D9FB00D1FDF5
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
390.210
Molecular Formula
C16H36Cl2N2O4
Fda Maximum Daily Dose (Fdamdd)
0.280
Quantitative Estimate Of Drug Likeness（Qed）
0.447